Table 1.
Space groups, band gaps and SHG coefficients of DL-type crystals in the test set.
| Formula | Space Group | Eg (eV) | SHG dij(pm/V) | ||
|---|---|---|---|---|---|
| P. v.§ | C.v.§ | E.v.§ | |||
| CdSe | F-43m | 1.74 | 39.18 | 42.16 | 4056 |
| GaAs | F-43m | 1.42 | 94.73 | 126.46 | 1196 |
| AgGaS2 | I-42d | 2.64 | 11.23 | 16.64 | 13.444 |
| AgGaSe2 | I-42d | 1.80 | 73.83 | 67.99 | 41.444 |
| ZnGeP2 | I-42d | 2.05 | 74.03 | 78.57 | 68.928 |
| CdGeAs2 | I-42d | 0.57 | 254.32 | 194.04/(904.08*) | 23651 |
| Cu2CdSnS4 | I-42m | 1.80 | 34.46 | 25.42 | 3157 |
| Li2SrGeS4 | I-42m | 3.75 | 5.48 | 4.75 | 0.5*AGS58 |
| Li2SrSnS4 | I-42m | 3.10 | 5.76 | 6.64 | 0.8*AGS58 |
| Cu3SbS4 | I-42m | 0.88 | 56.47 | 66.06 | |
| Cu2CdSnSe4 | I-42m | 0.98 | 61.68 | 71.80/(223*) | |
| Cu2CdSnTe4 | I-42m | 0.80 | 239.05 | 209.05/(528*) | |
| Li2CuPS4 | I-4 | 3.30 | 7.66 | 6.40 | |
*First-principles value when upshifting the bands to agree the experimental band gap.
§P.v., C.v. and E.v. refer to RFR predicted value, first-principles value and experimental value, respectively.